N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide

C49H70BF2N5O4 — CID 71314180

About N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide

N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide (PubChem CID 71314180) has the molecular formula C49H70BF2N5O4 and a molecular weight of 852.00 g/mol. Its IUPAC name is N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide.

Molecular Properties

• Compound Name: N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide
• PubChem CID: 71314180
• Molecular Formula: C49H70BF2N5O4
• Molecular Weight: 852.00 g/mol
• Exact Mass: 851.61
• IUPAC Name: N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide
• SMILES: [2H]C([2H])(NC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(C)C=C(C)C1=C2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)NCCN1CC(C)C[C@H]2OC3(CCC4C(=C3C)CC3C4CC=C4C[C@@H](O)CCC43C)C(C)C21
• InChI: InChI=1S/C49H70BF2N5O4/c1-30-24-44-47(34(5)49(61-44)20-18-39-40-15-11-35-26-38(58)17-19-48(35,6)42(40)28-41(39)33(49)4)55(29-30)23-22-54-45(59)10-8-7-9-21-53-46(60)16-14-36-12-13-37-27-43-31(2)25-32(3)56(43)50(51,52)57(36)37/h11-13,25,27,30,34,38-40,42,44,47,58H,7-10,14-24,26,28-29H2,1-6H3,(H,53,60)(H,54,59)/t30?,34?,38-,39?,40?,42?,44+,47?,48?,49?/m0/s1/i7D2,8D2,9D2,10D2,21D2
• InChIKey: CQPRECBXTRAUSE-QQKAENRGSA-N
• XLogP: 7.95
• TPSA: 98.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.00
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide?

The IUPAC name of N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide (CID 71314180) is N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide.

What is the SMILES notation for N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide?

The canonical SMILES for N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide is [2H]C([2H])(NC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(C)C=C(C)C1=C2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)NCCN1CC(C)C[C@H]2OC3(CCC4C(=C3C)CC3C4CC=C4C[C@@H](O)CCC43C)C(C)C21.

What is the InChIKey of N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide?

The InChIKey is CQPRECBXTRAUSE-QQKAENRGSA-N. The full InChI is InChI=1S/C49H70BF2N5O4/c1-30-24-44-47(34(5)49(61-44)20-18-39-40-15-11-35-26-38(58)17-19-48(35,6)42(40)28-41(39)33(49)4)55(29-30)23-22-54-45(59)10-8-7-9-21-53-46(60)16-14-36-12-13-37-27-43-31(2)25-32(3)56(43)50(51,52)57(36)37/h11-13,25,27,30,34,38-40,42,44,47,58H,7-10,14-24,26,28-29H2,1-6H3,(H,53,60)(H,54,59)/t30?,34?,38-,39?,40?,42?,44+,47?,48?,49?/m0/s1/i7D2,8D2,9D2,10D2,21D2.

What are the key properties of N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide?

N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide has a molecular weight of 852.00 g/mol, XLogP of 7.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S,7'aR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanamide is sourced from PubChem (CID 71314180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).